[Pw_forum] possible filename inconsistency between ph.x and q2r.x ????

[Lorenzo Paulatto]

On Tuesday, March 28, 2017 4:02:58 PM CEST Giovanni Cantele wrote:
> Hi all,
> 
> I’m trying a phonon calculation in non collinear case, when as specified in
> q2r.f90 header dynamical matrix files are written in xml format.

Dear giovanni, you can always (and in this case must) specify the list of file 
by hand, you can make an input for q2r like this:

&input
  fildyn="bogus.xml" ! <- this triggers the xml machinery
 ...
/
 nqx nqy nqz
 nqirr
 NAME.dyn.1
 NAME.dyn.2
 ..
 NAME.dyn.nqirr

As "fildyn" you specify any bogus string ending with ".xml", this file must not 
exist. 

Then, after the namelist, you specify the size of the grid (nqx nqy nqz), then 
the number of q-points (or the number of dyn* files) then you list all the 
files, without the ".xml" postfix.

Personally, I do not see the point of the xml dyn mat files, as they contain no 
more information than the usual ones, maybe in some exotic case they are 
necessary. At least with this workaround you should able to use them. 

hth

-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
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